==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-JUN-05 2A3U . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR P.S.PADAYATTI,M.S.HELFAND,M.A.TOTIR,M.P.CAREY,P.R.CAREY, . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11347.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 6 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 34.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 1 0 0 2 1 2 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 2 0 1 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 26 A S 0 0 70 0, 0.0 254,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 153.3 61.3 58.3 9.5 2 27 A P - 0 0 54 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.177 360.0 -62.5 -83.4-176.9 61.6 58.6 13.3 3 28 A Q > - 0 0 98 1,-0.1 4,-2.4 258,-0.1 5,-0.2 -0.246 56.7-104.4 -62.5 158.4 59.9 56.3 15.8 4 29 A P H > S+ 0 0 5 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.909 118.6 45.7 -51.9 -53.9 56.1 56.3 15.7 5 30 A L H > S+ 0 0 68 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.870 112.7 51.3 -63.1 -34.6 55.5 58.4 18.9 6 31 A E H > S+ 0 0 110 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.910 111.5 47.5 -68.5 -38.7 58.2 60.9 17.8 7 32 A Q H X S+ 0 0 19 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.892 109.2 53.6 -69.0 -38.7 56.5 61.3 14.5 8 33 A I H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.938 110.6 47.4 -59.8 -44.0 53.1 61.7 16.1 9 34 A K H X S+ 0 0 89 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.922 109.6 53.1 -63.3 -43.8 54.4 64.5 18.2 10 35 A L H X S+ 0 0 70 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.887 105.1 55.4 -59.1 -37.7 56.1 66.1 15.2 11 36 A S H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 6,-0.3 0.909 107.4 48.4 -64.3 -40.7 52.7 66.0 13.4 12 37 A E H X>S+ 0 0 29 -4,-1.8 4,-2.3 2,-0.2 5,-0.6 0.922 112.3 49.9 -62.5 -42.6 51.0 68.0 16.3 13 38 A S H <5S+ 0 0 92 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.915 116.1 41.6 -61.5 -44.3 53.9 70.5 16.2 14 39 A Q H <5S+ 0 0 110 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.879 123.0 37.4 -73.5 -35.7 53.6 71.0 12.5 15 40 A L H <5S- 0 0 6 -4,-2.7 228,-0.4 -5,-0.2 -2,-0.2 0.666 92.9-137.0 -87.6 -18.2 49.8 71.0 12.3 16 41 A S T <5S+ 0 0 96 -4,-2.3 2,-0.2 1,-0.3 -3,-0.2 0.729 71.6 106.2 61.9 25.8 49.1 73.0 15.5 17 42 A G S -A 232 0A 36 5,-2.6 4,-2.2 -2,-0.4 207,-0.3 -0.536 28.0-147.2 -66.5 128.2 47.1 43.8 17.2 26 51 A L T 4 S+ 0 0 22 205,-2.6 -1,-0.2 -2,-0.3 206,-0.1 0.913 91.6 47.1 -67.1 -41.2 43.9 42.7 15.4 27 52 A A T 4 S+ 0 0 78 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.899 129.6 17.6 -70.7 -37.5 44.0 39.1 16.7 28 53 A S T 4 S- 0 0 72 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.703 91.6-122.1-110.0 -19.8 44.6 39.8 20.4 29 54 A G < + 0 0 19 -4,-2.2 -3,-0.1 1,-0.3 2,-0.1 0.480 49.8 163.1 88.0 2.2 43.9 43.4 21.1 30 55 A R - 0 0 134 -6,-0.1 -5,-2.6 -5,-0.1 2,-0.6 -0.360 35.4-135.4 -55.0 124.5 47.4 44.1 22.3 31 56 A T E +B 24 0A 75 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.770 30.3 171.4 -87.4 123.0 47.9 47.9 22.3 32 57 A L E + 0 0 33 -9,-3.0 2,-0.4 -2,-0.6 -8,-0.2 0.837 67.1 16.7 -96.0 -45.2 51.3 48.9 20.9 33 58 A T E +B 23 0A 16 -10,-1.3 -10,-2.1 -29,-0.0 2,-0.4 -0.996 63.1 177.4-132.4 137.0 51.1 52.6 20.5 34 59 A A E +B 22 0A 58 -2,-0.4 2,-0.4 -12,-0.2 -12,-0.2 -0.968 4.4 169.2-142.6 122.1 48.6 54.9 22.3 35 60 A W E S-B 21 0A 52 -14,-2.5 -14,-2.8 -2,-0.4 4,-0.1 -0.966 80.9 -20.4-136.5 119.6 48.7 58.7 22.0 36 61 A R S > S+ 0 0 73 -2,-0.4 3,-1.5 -16,-0.2 123,-0.1 0.856 87.3 157.3 49.3 39.2 45.7 60.7 23.3 37 62 A A T 3 + 0 0 10 1,-0.3 122,-2.6 -16,-0.1 123,-0.5 0.691 66.5 45.7 -70.0 -16.9 43.9 57.4 23.0 38 63 A D T 3 S+ 0 0 138 120,-0.2 -1,-0.3 119,-0.1 2,-0.3 0.258 92.7 101.7-108.0 10.4 41.2 58.4 25.5 39 64 A E S < S- 0 0 62 -3,-1.5 2,-0.2 -4,-0.1 120,-0.1 -0.665 76.5-107.3 -93.4 150.1 40.6 61.8 24.1 40 65 A R + 0 0 125 -2,-0.3 117,-0.2 117,-0.2 -2,-0.1 -0.549 36.6 174.1 -82.2 140.8 37.6 62.6 21.9 41 66 A F E -E 156 0B 0 115,-2.5 115,-2.2 -2,-0.2 2,-0.2 -0.985 41.1 -97.8-139.5 146.3 37.7 63.2 18.2 42 67 A P E -E 155 0B 7 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.491 28.0-149.7 -63.9 133.0 35.0 63.7 15.6 43 68 A M > + 0 0 4 111,-2.3 3,-1.9 93,-0.2 112,-0.1 0.803 28.1 175.7 -71.9 -32.5 34.4 60.3 13.9 44 69 A M G > - 0 0 1 110,-0.6 3,-1.8 100,-0.5 -1,-0.1 -0.234 68.2 -16.2 55.9-146.4 33.3 61.9 10.6 45 70 A S G > S+ 0 0 12 1,-0.3 3,-1.8 167,-0.3 -1,-0.3 0.577 120.2 85.3 -67.6 -7.6 32.7 59.3 7.9 46 71 A T G X> S+ 0 0 1 -3,-1.9 3,-1.4 1,-0.3 4,-0.7 0.757 73.7 76.1 -65.8 -16.6 34.5 56.6 9.8 47 72 A F H <> S+ 0 0 2 -3,-1.8 4,-2.5 1,-0.3 -1,-0.3 0.764 76.5 78.0 -62.8 -21.0 31.2 56.0 11.6 48 73 A K H <> S+ 0 0 0 -3,-1.8 4,-1.9 1,-0.2 -1,-0.3 0.785 87.8 54.9 -62.1 -27.9 30.0 54.3 8.4 49 74 A V H <> S+ 0 0 3 -3,-1.4 4,-1.5 -4,-0.2 -1,-0.2 0.948 110.2 45.0 -69.3 -45.8 32.0 51.1 9.3 50 75 A V H X S+ 0 0 2 -4,-0.7 4,-1.9 1,-0.2 -2,-0.2 0.906 109.9 57.7 -63.3 -41.3 30.2 50.9 12.7 51 76 A L H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.931 107.3 45.8 -51.3 -49.9 26.9 51.6 11.0 52 77 A a H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 -1,-0.2 0.778 105.7 60.1 -72.6 -21.9 27.3 48.6 8.7 53 78 A G H X S+ 0 0 0 -4,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.906 106.8 48.0 -66.9 -37.6 28.3 46.4 11.7 54 79 A A H X S+ 0 0 4 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.898 110.7 50.7 -68.4 -40.2 24.9 47.3 13.2 55 80 A V H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.941 109.9 50.3 -60.6 -45.9 23.2 46.4 9.8 56 81 A L H X S+ 0 0 1 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.864 105.5 56.3 -62.7 -34.4 25.0 43.1 9.7 57 82 A A H X S+ 0 0 28 -4,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.909 107.4 49.3 -63.5 -39.7 23.9 42.3 13.3 58 83 A R H X>S+ 0 0 68 -4,-1.8 5,-2.6 2,-0.2 6,-0.8 0.893 110.2 51.0 -65.3 -37.8 20.3 42.8 12.1 59 84 A V H ><5S+ 0 0 37 -4,-2.1 3,-1.6 4,-0.2 -2,-0.2 0.953 108.9 51.0 -63.6 -45.6 21.0 40.5 9.2 60 85 A D H 3<5S+ 0 0 60 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.869 109.8 50.4 -58.6 -38.5 22.4 37.8 11.6 61 86 A A H 3<5S- 0 0 69 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.529 117.5-113.6 -76.5 -8.8 19.3 38.1 13.8 62 87 A G T <<5S+ 0 0 62 -3,-1.6 -3,-0.2 -4,-0.5 -2,-0.1 0.604 89.6 112.0 84.9 12.1 17.1 37.7 10.7 63 88 A D S - 0 0 115 -2,-0.3 3,-1.0 1,-0.1 29,-0.4 -0.999 16.3-142.9-134.4 134.5 18.6 41.0 4.5 66 91 A L T 3 S+ 0 0 24 -2,-0.4 29,-2.8 1,-0.2 30,-0.5 0.788 106.2 58.0 -65.9 -22.6 21.5 42.4 2.5 67 92 A E T 3 S+ 0 0 137 27,-0.2 -1,-0.2 26,-0.2 2,-0.1 0.696 77.3 116.9 -75.7 -22.8 19.4 41.5 -0.6 68 93 A R < - 0 0 95 -3,-1.0 26,-1.8 25,-0.1 2,-0.4 -0.267 62.5-135.8 -56.9 123.1 16.5 43.7 0.4 69 94 A K E -F 93 0C 96 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.658 14.7-159.2 -85.5 130.0 16.0 46.4 -2.1 70 95 A I E -F 92 0C 22 22,-3.2 22,-2.0 -2,-0.4 2,-0.4 -0.912 1.8-158.3-108.2 126.4 15.3 49.9 -0.8 71 96 A H + 0 0 117 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.866 19.5 173.7-103.8 135.4 13.6 52.4 -3.0 72 97 A Y - 0 0 9 -2,-0.4 2,-0.3 15,-0.3 19,-0.1 -0.843 23.3-117.7-134.9 173.9 14.1 56.0 -2.2 73 98 A R > - 0 0 165 -2,-0.3 3,-1.9 1,-0.1 4,-0.5 -0.763 26.8-111.4-115.4 161.5 13.3 59.5 -3.6 74 99 A Q G > S+ 0 0 143 1,-0.3 3,-1.5 -2,-0.3 -1,-0.1 0.851 116.7 62.7 -60.8 -32.0 15.4 62.3 -4.8 75 100 A Q G 3 S+ 0 0 164 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.691 95.8 61.9 -66.4 -16.3 14.2 64.4 -1.9 76 101 A D G < S+ 0 0 68 -3,-1.9 -1,-0.3 2,-0.0 -2,-0.2 0.640 83.4 105.8 -83.2 -14.1 15.9 61.8 0.4 77 102 A L < - 0 0 43 -3,-1.5 2,-0.2 -4,-0.5 4,-0.1 -0.430 49.0-171.0 -74.8 141.1 19.3 62.6 -1.0 78 103 A V - 0 0 43 -2,-0.2 30,-0.3 1,-0.1 29,-0.1 -0.695 44.2 -51.7-118.7 172.8 21.9 64.7 0.9 79 104 A D S S+ 0 0 133 -2,-0.2 28,-0.2 1,-0.1 -1,-0.1 -0.222 115.9 18.0 -51.3 127.1 25.3 66.2 -0.1 80 105 A Y + 0 0 103 1,-0.1 27,-2.7 27,-0.1 28,-0.4 0.980 64.3 154.4 71.7 87.8 27.7 63.7 -1.8 81 106 A S > + 0 0 5 25,-0.2 4,-2.3 26,-0.2 5,-0.2 -0.468 4.0 162.4-138.0 59.9 25.8 60.7 -3.1 82 107 A P T 4 S+ 0 0 27 0, 0.0 -1,-0.1 0, 0.0 4,-0.0 0.774 81.2 25.9 -55.3 -33.9 27.9 59.4 -5.9 83 108 A V T >4 S+ 0 0 35 2,-0.1 3,-1.8 -3,-0.1 4,-0.2 0.866 120.6 51.4 -96.9 -48.6 26.3 56.0 -6.0 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 7,-0.1 0.814 100.1 63.6 -63.3 -29.0 22.8 56.5 -4.6 85 110 A E G 3< S+ 0 0 116 -4,-2.3 3,-0.5 1,-0.3 -1,-0.3 0.719 98.5 58.9 -68.3 -14.3 22.0 59.4 -7.0 86 111 A K G < S+ 0 0 156 -3,-1.8 -1,-0.3 -5,-0.2 3,-0.2 0.506 101.0 56.1 -90.8 -1.5 22.3 56.9 -9.8 87 112 A H <> + 0 0 45 -3,-1.7 4,-2.2 -4,-0.2 -15,-0.3 -0.086 58.5 119.3-125.7 37.6 19.6 54.6 -8.5 88 113 A L T 4 S+ 0 0 59 -3,-0.5 -16,-0.1 1,-0.2 -1,-0.1 0.821 85.4 42.2 -68.8 -30.5 16.5 56.7 -8.1 89 114 A A T 4 S+ 0 0 98 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.872 128.2 25.0 -84.2 -37.3 14.6 54.6 -10.6 90 115 A D T 4 S- 0 0 80 1,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.574 93.6-141.2-108.9 -8.1 15.8 51.1 -9.5 91 116 A G < - 0 0 1 -4,-2.2 2,-0.3 -7,-0.1 -20,-0.2 -0.140 16.4 -99.4 76.7 179.6 16.8 51.4 -5.8 92 117 A M E -F 70 0C 1 -22,-2.0 -22,-3.2 -4,-0.1 2,-0.1 -0.994 25.9-114.6-140.8 146.6 19.7 49.7 -4.1 93 118 A T E > -F 69 0C 30 -2,-0.3 4,-2.6 -24,-0.3 -24,-0.2 -0.389 32.7-110.8 -76.1 161.1 19.9 46.7 -1.9 94 119 A V H > S+ 0 0 0 -26,-1.8 4,-2.3 -29,-0.4 5,-0.2 0.918 122.3 50.8 -58.0 -41.1 20.9 47.1 1.8 95 120 A G H > S+ 0 0 12 -29,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.904 109.3 49.7 -63.5 -41.6 24.2 45.4 1.0 96 121 A E H > S+ 0 0 88 -30,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.860 108.4 54.6 -62.8 -37.7 24.8 47.8 -1.9 97 122 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.912 108.8 47.2 -63.3 -43.1 24.0 50.7 0.4 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.4 0.920 111.6 51.0 -65.3 -41.2 26.7 49.5 2.9 99 124 A A H X S+ 0 0 27 -4,-2.4 4,-2.8 1,-0.2 5,-0.4 0.927 113.0 45.9 -61.2 -41.1 29.2 49.1 0.0 100 125 A A H X S+ 0 0 3 -4,-2.6 6,-2.2 3,-0.2 4,-1.5 0.914 113.7 48.9 -66.9 -41.3 28.4 52.6 -1.2 101 126 A A H < S+ 0 0 0 -4,-2.8 4,-0.5 4,-0.3 -2,-0.2 0.930 122.7 31.6 -64.1 -44.1 28.6 54.0 2.4 102 127 A I H < S+ 0 0 0 -4,-2.8 108,-0.2 -5,-0.2 -2,-0.2 0.925 126.7 36.9 -83.7 -44.2 31.9 52.4 3.2 103 128 A T H < S+ 0 0 18 -4,-2.8 87,-2.6 -5,-0.4 88,-0.7 0.701 135.5 20.2 -86.0 -18.1 33.7 52.2 -0.2 104 129 A M S < S- 0 0 54 -4,-1.5 -3,-0.2 -5,-0.4 -1,-0.2 0.398 96.2-124.3-124.6 -4.5 32.5 55.6 -1.6 105 130 A S - 0 0 12 -4,-0.5 2,-0.3 -5,-0.4 -4,-0.3 0.787 41.3-176.3 60.0 33.4 31.5 57.4 1.6 106 131 A D > - 0 0 0 -6,-2.2 4,-1.8 1,-0.2 -25,-0.2 -0.411 14.3-159.8 -64.2 117.4 28.1 57.9 0.0 107 132 A N H > S+ 0 0 16 -27,-2.7 4,-2.2 -2,-0.3 34,-0.2 0.834 85.9 49.9 -73.5 -35.7 26.1 60.0 2.5 108 133 A S H > S+ 0 0 2 -28,-0.4 4,-2.7 -30,-0.3 5,-0.2 0.886 110.4 52.6 -70.4 -37.5 22.5 59.3 1.4 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.950 109.9 49.6 -59.9 -44.6 23.3 55.5 1.5 110 135 A A H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.910 111.6 48.1 -59.9 -43.9 24.6 56.1 5.1 111 136 A N H X S+ 0 0 21 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.899 109.3 51.9 -66.0 -39.2 21.4 57.9 6.1 112 137 A L H X S+ 0 0 32 -4,-2.7 4,-1.4 1,-0.2 -2,-0.2 0.943 114.6 43.9 -62.0 -44.0 19.1 55.3 4.5 113 138 A L H X S+ 0 0 0 -4,-2.4 4,-1.0 -5,-0.2 -2,-0.2 0.890 108.6 58.4 -65.7 -40.2 21.0 52.6 6.5 114 139 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.7 1,-0.2 3,-0.7 0.904 102.7 53.4 -58.3 -40.2 21.0 54.8 9.7 115 140 A A H ><5S+ 0 0 59 -4,-2.1 3,-2.0 1,-0.2 -1,-0.2 0.918 102.5 58.9 -62.8 -40.0 17.2 54.9 9.7 116 141 A T H 3<5S+ 0 0 31 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.757 107.8 45.5 -62.5 -24.5 17.1 51.1 9.5 117 142 A V T <<5S- 0 0 19 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.259 132.0 -86.5-100.9 12.1 19.0 50.8 12.8 118 143 A G T <>5 - 0 0 51 -3,-2.0 4,-1.6 4,-0.1 3,-0.3 0.714 65.7 -89.5 95.0 21.7 17.0 53.4 14.6 119 144 A G H > S+ 0 0 12 0, 0.0 4,-2.1 0, 0.0 17,-0.5 0.879 142.9 51.5 -50.8 -41.7 21.8 58.1 15.6 121 146 A A H > S+ 0 0 74 -3,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.895 108.8 50.4 -65.0 -40.1 20.2 57.0 18.9 122 147 A G H X S+ 0 0 20 -4,-1.6 4,-2.0 -3,-0.3 -1,-0.2 0.882 110.9 48.0 -65.6 -39.4 19.8 53.5 17.6 123 148 A L H X S+ 0 0 2 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.895 111.1 51.4 -69.1 -37.6 23.4 53.2 16.5 124 149 A T H X S+ 0 0 24 -4,-2.1 4,-2.2 -5,-0.3 -2,-0.2 0.899 108.4 51.5 -65.2 -38.7 24.6 54.6 19.8 125 150 A A H X S+ 0 0 43 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.901 108.1 52.7 -63.9 -38.4 22.5 52.0 21.6 126 151 A F H X S+ 0 0 24 -4,-2.0 4,-1.3 2,-0.2 -2,-0.2 0.920 107.1 51.9 -62.2 -44.1 24.1 49.3 19.4 127 152 A L H ><>S+ 0 0 2 -4,-2.2 5,-2.8 1,-0.2 3,-0.7 0.937 109.4 49.3 -58.7 -44.3 27.5 50.6 20.5 128 153 A R H ><5S+ 0 0 86 -4,-2.2 3,-1.6 1,-0.2 -1,-0.2 0.898 106.2 58.7 -61.8 -36.9 26.5 50.3 24.1 129 154 A Q H 3<5S+ 0 0 148 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.777 107.2 45.6 -63.3 -28.1 25.3 46.8 23.4 130 155 A I T <<5S- 0 0 13 -4,-1.3 -1,-0.3 -3,-0.7 -2,-0.2 0.266 127.9 -96.6 -99.3 11.5 28.7 45.7 22.3 131 156 A G T < 5S+ 0 0 39 -3,-1.6 2,-0.8 1,-0.2 -3,-0.2 0.665 81.4 131.7 90.6 11.5 30.4 47.3 25.2 132 157 A D < + 0 0 6 -5,-2.8 -1,-0.2 -6,-0.2 -2,-0.2 -0.904 21.8 170.0 -99.1 109.4 31.5 50.7 23.8 133 158 A N S S+ 0 0 117 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.188 70.6 50.0-103.8 15.8 30.3 53.2 26.3 134 159 A V S S+ 0 0 51 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.756 82.4 84.5-118.2 -52.6 32.2 56.1 24.8 135 160 A T - 0 0 0 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.281 56.3-179.7 -58.6 140.4 31.5 56.4 21.0 136 161 A R - 0 0 71 19,-2.5 2,-0.5 16,-0.1 19,-0.4 -0.993 23.1-158.6-148.1 137.4 28.3 58.3 20.2 137 162 A L + 0 0 3 -17,-0.5 -13,-0.3 -2,-0.3 3,-0.1 -0.967 21.7 160.0-113.2 132.1 26.5 59.3 17.0 138 163 A D + 0 0 58 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.609 56.0 45.7-122.5 -25.6 24.1 62.2 17.4 139 164 A R S S- 0 0 33 -19,-0.1 2,-0.1 -20,-0.1 -1,-0.1 -0.745 75.1-110.1-125.0 166.6 23.5 63.6 13.9 140 165 A W > - 0 0 106 -2,-0.2 4,-1.4 1,-0.2 3,-0.2 -0.408 57.8 -62.7 -87.6 167.7 22.8 62.4 10.4 141 166 A A T 4 S+ 0 0 0 -34,-0.2 2,-0.4 1,-0.2 -1,-0.2 -0.372 120.2 26.7 -64.0 136.5 25.1 62.4 7.5 142 167 A T T >4 S+ 0 0 36 -64,-0.1 3,-1.3 -3,-0.1 -1,-0.2 -0.857 120.5 53.0 110.5 -60.3 26.3 65.8 6.4 143 168 A E G >4 S+ 0 0 106 -2,-0.4 3,-1.4 1,-0.2 -2,-0.2 0.691 89.9 75.8 -70.7 -17.3 25.9 67.6 9.8 144 169 A L G 3< S+ 0 0 1 -4,-1.4 -100,-0.5 1,-0.2 3,-0.3 0.590 87.1 63.2 -72.1 -4.5 27.9 65.1 11.9 145 170 A N G < + 0 0 24 -3,-1.3 69,-2.5 1,-0.2 -1,-0.2 0.305 65.8 107.7-100.1 9.7 31.2 66.5 10.5 146 171 A E < - 0 0 83 -3,-1.4 -1,-0.2 67,-0.2 -2,-0.1 0.801 59.5-162.3 -59.1 -30.6 30.9 70.0 11.9 147 172 A A - 0 0 8 -3,-0.3 93,-0.2 1,-0.2 70,-0.1 0.883 10.5-173.8 48.7 54.1 33.6 69.4 14.5 148 173 A L > - 0 0 57 1,-0.1 3,-1.7 5,-0.1 -1,-0.2 -0.527 33.6-101.1 -76.1 140.4 32.9 72.2 16.9 149 174 A P T 3 S+ 0 0 69 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.381 106.1 10.7 -62.5 136.3 35.4 72.7 19.7 150 175 A G T 3 S+ 0 0 84 1,-0.2 2,-0.6 -2,-0.1 -2,-0.0 0.400 93.6 131.0 78.9 -5.7 34.1 71.2 23.0 151 176 A D < - 0 0 32 -3,-1.7 -1,-0.2 1,-0.1 -4,-0.0 -0.740 40.4-167.8 -85.5 118.0 31.2 69.5 21.2 152 177 A A > + 0 0 21 -2,-0.6 3,-0.9 -3,-0.1 -1,-0.1 0.531 49.1 118.6 -81.8 -8.8 31.0 65.8 22.3 153 178 A R T 3 S+ 0 0 85 1,-0.2 -6,-0.1 -5,-0.1 -16,-0.1 -0.302 79.8 4.5 -62.7 141.4 28.5 65.0 19.6 154 179 A D T 3 S+ 0 0 0 1,-0.2 -111,-2.3 -112,-0.1 -110,-0.6 0.843 100.4 135.6 56.9 42.1 29.5 62.4 17.0 155 180 A T E < +E 42 0B 1 -3,-0.9 -19,-2.5 -19,-0.4 2,-0.3 -0.743 31.0 176.7-119.9 163.8 32.7 61.6 18.6 156 181 A T E -E 41 0B 0 -115,-2.2 -115,-2.5 -2,-0.3 3,-0.1 -0.796 27.0-120.5-142.4-177.5 34.8 58.5 19.5 157 182 A T > - 0 0 5 -2,-0.3 4,-2.9 -117,-0.2 5,-0.3 -0.947 27.3-114.9-125.3 155.4 38.2 58.0 21.1 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.928 117.6 48.4 -55.6 -44.4 41.1 56.2 19.4 159 184 A A H > S+ 0 0 27 -122,-2.6 4,-2.2 2,-0.2 5,-0.2 0.897 113.6 46.5 -61.8 -43.3 41.0 53.4 22.0 160 185 A S H > S+ 0 0 19 -123,-0.5 4,-2.7 2,-0.2 5,-0.2 0.933 113.5 47.3 -66.0 -46.2 37.2 53.0 21.8 161 186 A M H X S+ 0 0 3 -4,-2.9 4,-2.7 2,-0.2 5,-0.2 0.905 112.4 49.7 -63.1 -42.2 37.1 52.9 18.0 162 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.940 113.4 45.7 -63.5 -45.9 39.9 50.4 17.8 163 188 A A H X S+ 0 0 33 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.901 113.5 50.3 -63.9 -39.1 38.3 48.1 20.3 164 189 A T H X S+ 0 0 1 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.921 110.3 48.5 -66.7 -43.5 34.9 48.4 18.6 165 190 A L H X S+ 0 0 2 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.919 111.6 50.4 -62.5 -42.6 36.3 47.6 15.2 166 191 A R H X>S+ 0 0 69 -4,-2.4 4,-2.6 -5,-0.2 5,-0.7 0.928 109.8 51.1 -61.2 -42.5 38.1 44.6 16.6 167 192 A K H X5S+ 0 0 41 -4,-2.5 4,-1.3 1,-0.2 6,-0.6 0.917 113.1 45.3 -58.7 -43.7 34.9 43.4 18.3 168 193 A L H <5S+ 0 0 1 -4,-2.5 6,-0.2 1,-0.2 -1,-0.2 0.882 119.8 39.4 -69.1 -37.3 33.0 43.8 15.0 169 194 A L H <5S+ 0 0 14 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.780 134.6 7.1 -85.7 -25.6 35.7 42.1 12.9 170 195 A T H <5S+ 0 0 47 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.590 98.0 85.6-136.7 -11.2 36.8 39.3 15.1 171 196 A S S < - 0 0 46 -2,-0.3 4,-2.8 -119,-0.2 5,-0.2 -0.179 36.9-103.2 -62.7 163.9 28.5 35.7 12.3 176 201 A A H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.934 123.4 48.3 -56.6 -47.6 31.5 34.4 10.3 177 202 A R H > S+ 0 0 196 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.908 112.1 49.3 -62.0 -40.8 29.9 35.6 7.0 178 203 A S H > S+ 0 0 7 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.910 109.0 51.4 -65.9 -41.5 29.1 39.0 8.4 179 204 A Q H X S+ 0 0 32 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.926 112.2 48.0 -58.8 -44.8 32.7 39.4 9.8 180 205 A R H X S+ 0 0 178 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.872 111.1 50.7 -64.2 -37.9 34.0 38.5 6.4 181 206 A Q H X S+ 0 0 57 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.921 108.6 50.0 -66.3 -45.5 31.7 41.0 4.7 182 207 A L H X S+ 0 0 0 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.927 112.6 48.3 -61.6 -42.1 32.6 43.9 6.9 183 208 A L H X S+ 0 0 59 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.924 110.0 51.5 -62.1 -45.7 36.3 43.3 6.3 184 209 A Q H X S+ 0 0 88 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.895 104.9 56.1 -63.2 -37.9 35.8 43.0 2.5 185 210 A W H < S+ 0 0 12 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.918 110.3 45.9 -59.5 -40.6 33.9 46.3 2.4 186 211 A M H >< S+ 0 0 0 -4,-1.7 22,-2.1 1,-0.2 3,-1.3 0.882 110.3 52.9 -67.9 -38.4 37.0 48.0 4.1 187 212 A V H 3< S+ 0 0 31 -4,-2.4 -1,-0.2 20,-0.3 -2,-0.2 0.883 107.1 55.8 -61.4 -34.9 39.3 46.2 1.7 188 213 A D T 3< S+ 0 0 66 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.368 72.3 143.4 -82.6 5.8 37.2 47.6 -1.2 189 214 A D < - 0 0 0 -3,-1.3 -86,-0.2 19,-0.2 -85,-0.1 -0.202 27.0-174.3 -49.8 125.3 37.5 51.3 -0.2 190 215 A R S S+ 0 0 135 -87,-2.6 -1,-0.2 3,-0.2 -86,-0.2 0.623 72.6 64.4 -97.5 -15.6 37.7 53.3 -3.4 191 216 A V S S- 0 0 68 -88,-0.7 4,-0.1 1,-0.1 -1,-0.1 0.966 128.4 -5.9 -74.7 -52.0 38.3 56.7 -1.9 192 217 A A S > S+ 0 0 11 16,-0.1 4,-2.9 2,-0.1 5,-0.3 0.666 113.0 84.8-117.1 -23.0 41.7 56.1 -0.2 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.911 94.0 42.3 -48.2 -61.0 42.5 52.5 -0.7 194 219 A P H > S+ 0 0 56 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.895 115.5 51.4 -56.6 -41.3 44.0 52.5 -4.2 195 220 A L H > S+ 0 0 113 2,-0.2 4,-0.8 1,-0.2 -2,-0.2 0.943 110.2 48.6 -62.5 -47.9 46.0 55.7 -3.4 196 221 A I H >X S+ 0 0 36 -4,-2.9 3,-1.3 1,-0.2 4,-0.8 0.931 109.6 52.1 -59.6 -43.6 47.4 54.2 -0.2 197 222 A R H >< S+ 0 0 93 -4,-2.6 3,-1.0 1,-0.3 -1,-0.2 0.903 101.7 62.2 -59.3 -37.0 48.4 51.0 -2.0 198 223 A S H 3< S+ 0 0 87 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.720 112.9 34.9 -62.0 -21.7 50.2 53.2 -4.6 199 224 A V H << S+ 0 0 111 -3,-1.3 -1,-0.3 -4,-0.8 -2,-0.2 0.364 97.0 99.2-113.2 2.3 52.5 54.5 -1.9 200 225 A L S << S- 0 0 30 -3,-1.0 3,-0.1 -4,-0.8 6,-0.0 -0.692 79.5-110.0 -89.9 143.1 52.8 51.4 0.3 201 226 A P > - 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